3-(4-tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 84232
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1c(onc1c1ccc(cc1)C(C)(C)C)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H15ClN2O/c1-13(2,3)10-6-4-9(5-7-10)12-15-11(8-14)17-16-12/h4-7H,8H2,1-3H3
• InChIKey: ZLQQUIHBQATFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-[4-(tert-Butyl)phenyl]-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 175204-40-7
• MDL Number: MFCD00124908
• PubChem SID: 162071348
• PubChem CID: 2781701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.52332
• LogD (pH = 7.4): 4.52332
• Log P: 4.52332
• Molar Refractivity: 79.945 cm^3
• Polarizability: 26.658104 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH